CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-272.941364
Energy at 298.15K	-272.954560
Nuclear repulsion energy	261.912504

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3659	9.36
2	A	3047	3038	17.65
3	A	3029	3020	29.38
4	A	3021	3012	37.84
5	A	3007	2998	87.89
6	A	3003	2994	16.04
7	A	2999	2990	8.42
8	A	2955	2946	32.43
9	A	2953	2944	43.23
10	A	2949	2940	20.85
11	A	2929	2920	12.46
12	A	2865	2856	43.53
13	A	1486	1481	6.86
14	A	1474	1470	2.82
15	A	1467	1462	9.89
16	A	1461	1456	3.18
17	A	1458	1453	2.33
18	A	1456	1452	3.88
19	A	1391	1387	5.55
20	A	1373	1368	9.70
21	A	1367	1363	8.01
22	A	1363	1359	1.41
23	A	1330	1326	3.45
24	A	1308	1304	4.58
25	A	1302	1298	9.07
26	A	1234	1230	27.29
27	A	1158	1155	3.20
28	A	1140	1137	10.54
29	A	1102	1099	3.77
30	A	1055	1052	46.54
31	A	1010	1007	26.95
32	A	968	965	4.29
33	A	938	935	1.64
34	A	913	910	0.29
35	A	899	896	22.63
36	A	850	847	15.41
37	A	758	755	1.78
38	A	509	507	2.84
39	A	443	442	8.20
40	A	403	402	0.90
41	A	359	358	2.03
42	A	352	351	2.00
43	A	275	274	2.12
44	A	243	242	89.00
45	A	232	232	3.71
46	A	217	217	0.23
47	A	206	205	0.35
48	A	76	76	1.77

Unscaled Zero Point Vibrational Energy (zpe) 34999.7 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 34894.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/cc-pVTZ

A	B	C
0.14367	0.09751	0.06314

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.582	-1.164	0.069
H2	-2.554	-1.108	-0.436
H3	-1.104	-2.110	-0.201
H4	-1.770	-1.174	1.152
C5	1.666	1.072	-0.054
H6	1.328	2.034	0.348
H7	2.665	0.880	0.362
H8	1.763	1.159	-1.143
O9	1.258	-1.341	-0.140
H10	2.140	-1.441	0.257
C11	0.709	-0.073	0.313
H12	0.588	-0.103	1.412
C13	-0.698	0.041	-0.320
H14	-0.549	0.019	-1.412
C15	-1.397	1.367	0.049
H16	-1.494	1.474	1.139
H17	-0.862	2.245	-0.329
H18	-2.409	1.391	-0.373

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0975	1.0937	1.0997	3.9448	4.3324	4.7218	4.2488	2.8531	3.7363	2.5487	2.7637	1.5442	2.1578	2.5375	2.8476	3.5066	2.7217
H2	1.0975		1.7784	1.7730	4.7656	5.0558	5.6418	4.9274	3.8312	4.7565	3.5045	3.7820	2.1866	2.4981	2.7751	3.2050	3.7576	2.5043
H3	1.0937	1.7784		1.7748	4.2213	4.8362	4.8434	4.4491	2.4848	3.3432	2.7745	3.0811	2.1922	2.5109	3.4981	3.8456	4.3635	3.7404
H4	1.0997	1.7730	1.7748		4.2787	4.5318	4.9511	4.8164	3.2969	4.0198	2.8396	2.6033	2.1900	3.0802	2.7952	2.6621	3.8355	3.0523
C5	3.9448	4.7656	4.2213	4.2787		1.0964	1.0989	1.0974	2.4490	2.5761	1.5368	2.1656	2.5925	2.8040	3.0790	3.4017	2.8004	4.1001
H6	4.3324	5.0558	4.8362	4.5318	1.0964		1.7669	1.7834	3.4114	3.5701	2.1968	2.4989	2.9193	3.2688	2.8212	2.9838	2.3017	3.8598
H7	4.7218	5.6418	4.8434	4.9511	1.0989	1.7669		1.7768	2.6764	2.3817	2.1763	2.5261	3.5322	3.7709	4.1032	4.2727	3.8446	5.1526
H8	4.2488	4.9274	4.4491	4.8164	1.0974	1.7834	1.7768		2.7411	2.9772	2.1794	3.0826	2.8253	2.5924	3.3841	3.9898	2.9549	4.2490
O9	2.8531	3.8312	2.4848	3.2969	2.4490	3.4114	2.6764	2.7411		0.9717	1.4541	2.0958	2.4019	2.5950	3.7975	4.1396	4.1704	4.5793
H10	3.7363	4.7565	3.3432	4.0198	2.5761	3.5701	2.3817	2.9772	0.9717		1.9800	2.3521	3.2527	3.4850	4.5206	4.7411	4.7895	5.3953
C11	2.5487	3.5045	2.7745	2.8396	1.5368	2.1968	2.1763	2.1794	1.4541	1.9800		1.1064	1.5468	2.1368	2.5650	2.8161	2.8731	3.5125
H12	2.7637	3.7820	3.0811	2.6033	2.1656	2.4989	2.5261	3.0826	2.0958	2.3521	1.1064		2.1624	3.0468	2.8210	2.6259	3.2629	3.7951
C13	1.5442	2.1866	2.1922	2.1900	2.5925	2.9193	3.5322	2.8253	2.4019	3.2527	1.5468	2.1624		1.1015	1.5441	2.1949	2.2101	2.1806
H14	2.1578	2.4981	2.5109	3.0802	2.8040	3.2688	3.7709	2.5924	2.5950	3.4850	2.1368	3.0468	1.1015		2.1614	3.0851	2.4953	2.5341
C15	2.5375	2.7751	3.4981	2.7952	3.0790	2.8212	4.1032	3.3841	3.7975	4.5206	2.5650	2.8210	1.5441	2.1614		1.0994	1.0959	1.0970
H16	2.8476	3.2050	3.8456	2.6621	3.4017	2.9838	4.2727	3.9898	4.1396	4.7411	2.8161	2.6259	2.1949	3.0851	1.0994		1.7753	1.7696
H17	3.5066	3.7576	4.3635	3.8355	2.8004	2.3017	3.8446	2.9549	4.1704	4.7895	2.8731	3.2629	2.2101	2.4953	1.0959	1.7753		1.7678
H18	2.7217	2.5043	3.7404	3.0523	4.1001	3.8598	5.1526	4.2490	4.5793	5.3953	3.5125	3.7951	2.1806	2.5341	1.0970	1.7696	1.7678

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	111.082	C1	C13	H14	108.119
C1	C13	C15	110.501	H2	C1	H3	108.508
H2	C1	H4	107.592	H2	C1	C13	110.591
H3	C1	H4	108.028	H3	C1	C13	111.267
H4	C1	C13	110.731	C5	C11	O9	109.902
C5	C11	H12	108.945	C5	C11	C13	114.434
H6	C5	H7	107.191	H6	C5	H8	108.766
H6	C5	C11	111.992	H7	C5	H8	107.997
H7	C5	C11	110.212	H8	C5	C11	110.542
O9	C11	H12	109.117	O9	C11	C13	106.288
H10	O9	C11	107.749	C11	C13	H14	106.357
C11	C13	C15	112.169	H12	C11	C13	108.023
C13	C15	H16	111.148	C13	C15	H17	112.586
C13	C15	H18	110.157	H14	C13	C15	108.410
H16	C15	H17	107.938	H16	C15	H18	107.349
H17	C15	H18	107.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.282
2	H	0.077
3	H	0.097
4	H	0.068
5	C	-0.272
6	H	0.078
7	H	0.068
8	H	0.086
9	O	-0.335
10	H	0.182
11	C	0.145
12	H	0.040
13	C	0.032
14	H	0.060
15	C	-0.288
16	H	0.074
17	H	0.084
18	H	0.086

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.753	0.920	0.749	1.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.590	-0.794	1.955
y	-0.794	-42.801	-1.151
z	1.955	-1.151	-40.685

Traceless
	x	y	z
x	4.153	-0.794	1.955
y	-0.794	-3.663	-1.151
z	1.955	-1.151	-0.489

Polar
3z²-r²	-0.979
x²-y²	5.211
xy	-0.794
xz	1.955
yz	-1.151

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	199.392
(<r²>)^1/2	14.121

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: BLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12O (2-Butanol, 3-methyl-)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)